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2′,5′-Dihydroxyacetophenone
CAS: 490-78-8 | C8H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
490-78-8
Molecular Formula:
C8H8O3
Molecular Weight:
152.14899999999997 g/mol
Names and Synonyms:
2′,5′-Dihydroxyacetophenone
Ethanone, 1-(2,5-dihydroxyphenyl)-
Acetophenone, 2′,5′-dihydroxy-
1-(2,5-Dihydroxyphenyl)ethanone
Quinacetophenone
2-Acetylhydroquinone
2′,5′-Dihydroxyacetophenone
1-Acetyl-2,5-dihydroxybenzene
2,5-Dihydroxy-1-acetylbenzene
2-Acetyl-1,4-benzenediol
NSC 3759
1-(2,5-Dihydroxyphenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1cc(O)ccc1O
InChI:
InChI=1S/C8H8O3/c1-5(9)7-4-6(10)2-3-8(7)11/h2-4,10-11H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.15 g/mol | Legacy Database |
| cas-boiling-point | 86 °C @ Press: 0.01 Torr | Legacy Database | |
| cas-canonical-smile | O=C(C1=CC(O)=CC=C1O)C | Legacy Database | |
| cas-inchi | InChI=1S/C8H8O3/c1-5(9)7-4-6(10)2-3-8(7)11/h2-4,10-11H,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=WLDWSGZHNBANIO-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 202 °C | Legacy Database | |
| cas-name | 2′,5′-Dihydroxyacetophenone | Legacy Database | |
| LogP | 1.3003999999999998 | RDKit | |
| Molecular | Molecular Weight | 152.14899999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.047344116 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 57.53 Ų | RDKit |
| Molar | Molar Refractivity | 39.776100000000014 | RDKit |
